Optical spectra and exchange-correlation effects in molecular crystals

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dc.creatorSai, Na
dc.creatorTiago, Murilo L.
dc.creatorChelikowsky, James R.
dc.creatorReboredo, Fernando A.
dc.date2008-02-21
dc.date.accessioned2026-07-07T09:35:45Z
dc.date.available2026-07-07T09:35:45Z
dc.descriptionWe report first-principles GW-Bethe Salpeter Equation and Quantum Monte Carlo calculations of the optical and electronic properties of molecular and crystalline rubrene (C$_{42}$H$_{28}$). Many-body effects dominate the optical spectrum and quasi-particle gap of molecular crystals. We interpret the observed yellow-green photoluminescence in rubrene microcrystals as a result of the formation of intermolecular, charge-transfer spin-singlet excitons. In contrast, spin-triplet excitons are localized and intramolecular with a predicted phosphorescence at the red end of the optical spectrum. We find that the exchange energy plays a fundamental role in raising the energy of intramolecular spin-singlet excitons above the intermolecular ones. Exciton binding energies are predicted to be around 0.5 eV (spin singlet) to 1 eV (spin triplet). The calculated electronic gap is 2.8 eV. The theoretical absorption spectrum agrees very well with recent ellipsometry data.
dc.description4 pages, 4 figures
dc.identifierhttps://arxiv.org/abs/0802.3168
dc.identifierhttp://arxiv.org/abs/0802.3168
dc.identifierPhys. Rev. B 77, 161306(R) (2008)
dc.identifierdoi:10.1103/PhysRevB.77.161306
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/159933
dc.subjectMaterials Science
dc.titleOptical spectra and exchange-correlation effects in molecular crystals
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